CID 213195

Brn 4915721

Structural Information

Molecular Formula
C11H12N2O4
SMILES
CC1=NCC(COC2=C1C=C(C=C2)[N+](=O)[O-])O
InChI
InChI=1S/C11H12N2O4/c1-7-10-4-8(13(15)16)2-3-11(10)17-6-9(14)5-12-7/h2-4,9,14H,5-6H2,1H3
InChIKey
KCIIXGWTJDQYAG-UHFFFAOYSA-N
Compound name
6-methyl-8-nitro-3,4-dihydro-2H-1,5-benzoxazocin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.07971 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.08699 152.7
[M+Na]+ 259.06893 157.8
[M-H]- 235.07243 154.3
[M+NH4]+ 254.11353 159.6
[M+K]+ 275.04287 156.4
[M+H-H2O]+ 219.07697 150.7
[M+HCOO]- 281.07791 161.5
[M+CH3COO]- 295.09356 222.5
[M+Na-2H]- 257.05438 154.8
[M]+ 236.07916 152.1
[M]- 236.08026 152.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.